Pressure-induced structural phase transitions of zirconium: anab initiostudy based on statistical ensemble theory

Ning，Bo Yuan1,2,3

2022-10-28

10.1088/1361-648X/ac9bbf

JOURNAL OF PHYSICS-CONDENSED MATTER   影响因子和分区

0953-8984

1361-648X

Recently, we put forward a direct integral approach to solve the partition function with ultrahigh efficiency and precision, which enables the rigorous ensemble theory to investigate phase behaviors of realistic condensed matters and has been successfully applied to the phase transition of vanadium metal (Ninget al2022J. Phys.: Condens. Matter34425404). In this work, the approach is applied to the structural phase transitions of zirconium metal under compressions up to 160 GPa and ultrahigh calculation precision is achieved. For the obtained equation of state with pressure over 40 GPa, the deviations from latest experiments are within0.7%and the computed transition pressure ofα→ωis 6.93 GPa, which is about five times larger than previous theoretical predictions and in excellent agreement with the measured range of 5-15 GPa. Our results support the argument that there is no existence of the isostructural phase transition of Zr metal that was asserted by recent experimental observations.

extreme-condition physics free energy calculation structural phase transition

SCI

英语

其他

Physics

Physics, Condensed Matter

WOS:000875340300001

IOP Publishing Ltd

PHYSICS

2-s2.0-85140933600

Scopus

1.Institute of Modern Physics,Fudan University,200433,China
2.Applied Ion Beam Physics Laboratory,Fudan University,200433,China
3.Department of Materials Science and Engineering,Southern University of Science and Technology,Shenzhen,518055,China

Ning，Bo Yuan. Pressure-induced structural phase transitions of zirconium: anab initiostudy based on statistical ensemble theory[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2022,34(50).

Ning，Bo Yuan.(2022).Pressure-induced structural phase transitions of zirconium: anab initiostudy based on statistical ensemble theory.JOURNAL OF PHYSICS-CONDENSED MATTER,34(50).

Ning，Bo Yuan."Pressure-induced structural phase transitions of zirconium: anab initiostudy based on statistical ensemble theory".JOURNAL OF PHYSICS-CONDENSED MATTER 34.50(2022).